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K3Tl2Pb9

Alexandria ALEX

Alex-ID: agm005606384 · Space group: Immm (#71)

Basic Information

Formula
K3Tl2Pb9
Alex-ID
agm005606384
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
484.05
ų
Cell a
5.3995
Å
Cell b
9.9053
Å
Cell c
9.9053
Å
α angle
77.11
°
β angle
74.18
°
γ angle
74.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl2Pb9
K
3.00 · 21.4%
Tl
2.00 · 14.3%
Pb
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.0969
eV/atom
Corrected total energy
-42.7703
eV
Raw total energy
-42.7703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

Tl2Pb7 TlPb KPb2

Computed at

2023-06-14 05:59:41.259466

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005606384).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005606384
data_agm005606384
_cell_length_a     5.39954
_cell_length_b     9.90533
_cell_length_c     9.90533
_cell_angle_alpha  77.11151
_cell_angle_beta   74.18348
_cell_angle_gamma  74.18347
_cell_volume       484.04869
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.00000 0.00000 0.00000 1.00000
  K2 K 0.71234 0.28766 0.28766 1.00000
  K3 K 0.28766 0.71234 0.71234 1.00000
  Tl1 Tl 0.50000 0.34319 0.65681 1.00000
  Tl2 Tl 0.50000 0.65681 0.34319 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.63420 0.00113 0.73046 1.00000
  Pb3 Pb 0.36580 0.99887 0.26954 1.00000
  Pb4 Pb 0.63420 0.73046 0.00113 1.00000
  Pb5 Pb 0.36580 0.26954 0.99887 1.00000
  Pb6 Pb 0.84834 0.87030 0.43303 1.00000
  Pb7 Pb 0.15166 0.12970 0.56697 1.00000
  Pb8 Pb 0.84834 0.43303 0.87030 1.00000
  Pb9 Pb 0.15166 0.56697 0.12970 1.00000
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